N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}acetamide

• ChemBase ID: 560048
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CCC(Nc2ncccn2)CC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C15H21N7O2S/c1-24-10-13-20-21-15(25-13)19-12(23)9-22-7-3-11(4-8-22)18-14-16-5-2-6-17-14/h2,5-6,11H,3-4,7-10H2,1H3,(H,16,17,18)(H,19,21,23)
• InChIKey: ZRWQWKSQOCCNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]acetamide
• Synonyms: N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[4-(pyrimidin-2-ylamino)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188858
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.7595978
• LogD (pH = 7.4): -0.45763966
• Log P: -0.4513698
• Molar Refractivity: 98.3737 cm^3
• Polarizability: 35.571384 Å^3
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.17
• LOG S: -3.01
• Polar Surface Area: 105.16 Å^2
• Rotatable Bonds: 7